3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C23H42ClN3O3 — CID 42706562

IUPAC3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)C(C)(C)CCl)C(C)C)CC1C
InChIInChI=1S/C23H42ClN3O3/c1-7-8-9-10-11-12-19(28)27-14-13-26(15-18(27)4)21(29)20(17(2)3)25-22(30)23(5,6)16-24/h17-18,20H,7-16H2,1-6H3,(H,25,30)
InChIKeyVBDNTOQAWNDDBA-UHFFFAOYSA-N
MW444.06 g/mol
LogP3.81
Rot. Bonds11

About 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 42706562) has the molecular formula C23H42ClN3O3 and a molecular weight of 444.06 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID42706562
Molecular FormulaC23H42ClN3O3
Molecular Weight444.06 g/mol
Exact Mass443.29
IUPAC Name3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)C(C)(C)CCl)C(C)C)CC1C
InChIInChI=1S/C23H42ClN3O3/c1-7-8-9-10-11-12-19(28)27-14-13-26(15-18(27)4)21(29)20(17(2)3)25-22(30)23(5,6)16-24/h17-18,20H,7-16H2,1-6H3,(H,25,30)
InChIKeyVBDNTOQAWNDDBA-UHFFFAOYSA-N
XLogP3.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.06
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 42706562) is 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCCCCCCC(=O)N1CCN(C(=O)C(NC(=O)C(C)(C)CCl)C(C)C)CC1C.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is VBDNTOQAWNDDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42ClN3O3/c1-7-8-9-10-11-12-19(28)27-14-13-26(15-18(27)4)21(29)20(17(2)3)25-22(30)23(5,6)16-24/h17-18,20H,7-16H2,1-6H3,(H,25,30).
What are the key properties of 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 444.06 g/mol, XLogP of 3.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[3-methyl-1-(3-methyl-4-octanoylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 42706562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).